Thermodynamics of polyatomic fluid mixtures—I theory

Gubbins, Keith E.; Twu, Chorng H.

doi:10.1016/0009-2509(78)85176-8

Cited by 288 publications

(171 citation statements)

References 29 publications

Supporting

Mentioning

165

Contrasting

Unclassified

Order By: Relevance

“…The extension of the equation to polar systems is done by adding a new contribution that consists in a perturbed polar term proposed by Gubbins and Twu [31].…”

Section: The Crossover Soft-saft Equation Of Statementioning

confidence: 99%

Modeling the vapor–liquid equilibrium and association of nitrogen dioxide/dinitrogen tetroxide and its mixtures with carbon dioxide

Belkadi¹,

Llovell²,

Gerbaud³

et al. 2008

Fluid Phase Equilibria

View full text Add to dashboard Cite

We have used in this work the crossover soft-SAFT equation of state to model nitrogen dioxide/dinitrogen tetraoxide (NO 2 /N 2 O 4 ), carbon dioxide (CO 2 ) and their mixtures. The prediction of the vapor -liquid equilibrium of this mixture is of utmost importance to correctly assess the NO 2 monomer amount that is the oxidizing agent of vegetal macromolecules in the CO 2 + NO 2 / N 2 O 4 reacting medium under supercritical conditions. The quadrupolar effect was explicitly considered when modeling carbon dioxide, enabling to obtain an excellent description of the vapor-liquid equilibria diagrams. NO 2 was modeled as a self associating molecule with a single association site to account for the strong associating character of the NO 2 molecule. Again, the vaporliquid equilibrium of NO 2 was correctly modeled. The molecular parameters were tested by accurately predicting the very few available experimental data outside the phase equilibrium. Soft-SAFT was also able to predict the degree of dimerization of NO 2 (mimicking the real NO 2 /N 2 O 4 situation), in good agreement with experimental data.Finally, CO 2 and NO 2 pure compound parameters were used to predict the vaporliquid coexistence of the CO 2 + NO 2 / N 2 O 4 mixture at different temperatures.Experimental pressure -CO 2 mass fraction isotherms recently measured were well described using a unique binary parameter, independent of the temperature, proving that the soft-SAFT model is able to capture the non-ideal behavior of the mixture.

show abstract

“…The extension of the equation to polar systems is done by adding a new contribution that consists in a perturbed polar term proposed by Gubbins and Twu [31].…”

Section: The Crossover Soft-saft Equation Of Statementioning

confidence: 99%

Modeling the vapor–liquid equilibrium and association of nitrogen dioxide/dinitrogen tetroxide and its mixtures with carbon dioxide

Belkadi¹,

Llovell²,

Gerbaud³

et al. 2008

Fluid Phase Equilibria

View full text Add to dashboard Cite

show abstract

“…Their analysis of the quintessential simple polar fluid -dipolar hard spheres -showed that its thermodynamics is very well described by a perturbation theory that uses the hard spheres fluid as a reference, particularly when employing a Padé approximant summation of the perturbation series. Additional approximations also yield an analytical description of the thermodynamics of the polar fluid with a Lennard-Jones core [23,25,26], i.e. Stockmayer fluid, employed for example in [27].…”

mentioning

confidence: 99%

Exp6-polar thermodynamics of dense supercritical water

Bastea

Fried

2008

The Journal of Chemical Physics

View full text Add to dashboard Cite

We introduce a simple polar fluid model for the thermodynamics of dense supercritical water based on a Buckingham (exp-6) core and point dipole representation of the water molecule. The proposed exp6-polar thermodynamics, which is based on ideas originally applied to dipolar hard spheres, performs very well when tested against molecular dynamics simulations. Comparisons of the model predictions with experimental data available for supercritical water yield excellent agreement for the shock Hugoniot, isotherms, and sound speeds, and are also quite good for the self-diffusion constant and relative dielectric constant.

show abstract

“…The free energy of mixing is determined as a function of the polarizability. These calculations show that an immiscible mixture of (non-polarizable) Lennard-Jones and Stockmayer molecules can become miscible by adding a sufficiently high polarizability to the Lennard-Jones molecules.Mixtures of polar/nonpolar constituents are not only important technologically [1], but are also of interest from a theoretical point of view [2][3][4][5]. A convenient model for these mixtures is a system of Stockmayer and Lennard-Jones molecules, for which the free energy of mixing has recently been calculated [4].…”

mentioning

confidence: 99%

“…Mixtures of polar/nonpolar constituents are not only important technologically [1], but are also of interest from a theoretical point of view [2][3][4][5]. A convenient model for these mixtures is a system of Stockmayer and Lennard-Jones molecules, for which the free energy of mixing has recently been calculated [4].…”

mentioning

confidence: 99%

Free-energy computations for mixtures of Stockmayer and polarizable Lennard-Jones fluids

Mooij

Leeuw²,

Williams

et al. 1990

Molecular Physics

View full text Add to dashboard Cite

Molecular-dynamics calculations are presented for mixtures of polarizable Lennard-Jones and Stockmayer particles. The free energy of mixing is determined as a function of the polarizability. These calculations show that an immiscible mixture of (non-polarizable) Lennard-Jones and Stockmayer molecules can become miscible by adding a sufficiently high polarizability to the Lennard-Jones molecules.Mixtures of polar/nonpolar constituents are not only important technologically [1], but are also of interest from a theoretical point of view [2][3][4][5]. A convenient model for these mixtures is a system of Stockmayer and Lennard-Jones molecules, for which the free energy of mixing has recently been calculated [4]. However, in most studies the effect of polarization of the non-polar molecule is not taken into account. In this paper we show that adding a polarization a to the (non-polar) Lennard-Jones molecules changes the phase behaviour significantly.For a mixture of Stockmayer and polarizable Lennard-Jones molecules the energy U is given bywhere ~bLj is the Lennard-Jones potential and the dipolar interactions are given by ? Present address: Netherlands. FOM-institute AMOLF,

show abstract

Thermodynamics of polyatomic fluid mixtures—I theory

Cited by 288 publications

References 29 publications

Modeling the vapor–liquid equilibrium and association of nitrogen dioxide/dinitrogen tetroxide and its mixtures with carbon dioxide

Modeling the vapor–liquid equilibrium and association of nitrogen dioxide/dinitrogen tetroxide and its mixtures with carbon dioxide

Exp6-polar thermodynamics of dense supercritical water

Free-energy computations for mixtures of Stockmayer and polarizable Lennard-Jones fluids

Contact Info

Product

Resources

About